Structure of PDB 7pwp Chain A Binding Site BS01

Receptor Information
>7pwp Chain A (length=194) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERIQN
AFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSCAV
SYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKGRAGLVT
PPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA
Ligand information
Ligand ID8BE
InChIInChI=1S/C15H14BrNO3/c1-19-14-8-12(5-6-13(14)15(17)18)20-9-10-3-2-4-11(16)7-10/h2-8H,9H2,1H3,(H2,17,18)
InChIKeyXLCVIUNLASFRSY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(ccc1C(=O)N)OCc2cccc(c2)Br
CACTVS 3.385COc1cc(OCc2cccc(Br)c2)ccc1C(N)=O
FormulaC15 H14 Br N O3
Name4-[(3-bromophenyl)methoxy]-2-methoxy-benzamide
ChEMBLCHEMBL5198615
DrugBank
ZINC
PDB chain7pwp Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7pwp Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H559 G560 Y586 Y591 Y598 S599 Y604
Binding residue
(residue number reindexed from 1)		H79 G80 Y102 Y107 Y114 S115 Y120
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.-
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7pwp, PDBe:7pwp, PDBj:7pwp
PDBsum7pwp
PubMed35500474
UniProtQ460N3|PAR15_HUMAN Protein mono-ADP-ribosyltransferase PARP15 (Gene Name=PARP15)

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